(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide

C20H24FN7O3 — CID 59291987

IUPAC(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C(N)=O)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H24FN7O3/c1-10-3-5-26(20(31)27-8-11(21)6-14(27)17(22)29)9-15(10)28-16-12-2-4-23-18(12)24-7-13(16)25-19(28)30/h2,4,7,10-11,14-15H,3,5-6,8-9H2,1H3,(H2,22,29)(H,23,24)(H,25,30)/t10-,11+,14+,15+/m1/s1
InChIKeyANYKXQHXBQZEOH-PKIAMQTDSA-N
MW429.46 g/mol
LogP1.11
Rot. Bonds2

About (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide

(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 59291987) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide
PubChem CID59291987
Molecular FormulaC20H24FN7O3
Molecular Weight429.46 g/mol
Exact Mass429.19
IUPAC Name(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C(N)=O)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H24FN7O3/c1-10-3-5-26(20(31)27-8-11(21)6-14(27)17(22)29)9-15(10)28-16-12-2-4-23-18(12)24-7-13(16)25-19(28)30/h2,4,7,10-11,14-15H,3,5-6,8-9H2,1H3,(H2,22,29)(H,23,24)(H,25,30)/t10-,11+,14+,15+/m1/s1
InChIKeyANYKXQHXBQZEOH-PKIAMQTDSA-N
XLogP1.11
TPSA133.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide (CID 59291987) is (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide is C[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C(N)=O)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ANYKXQHXBQZEOH-PKIAMQTDSA-N. The full InChI is InChI=1S/C20H24FN7O3/c1-10-3-5-26(20(31)27-8-11(21)6-14(27)17(22)29)9-15(10)28-16-12-2-4-23-18(12)24-7-13(16)25-19(28)30/h2,4,7,10-11,14-15H,3,5-6,8-9H2,1H3,(H2,22,29)(H,23,24)(H,25,30)/t10-,11+,14+,15+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59291987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).